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Journal Articles

Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 057101 (2024)
https://doi.org/10.1063/5.0217811
Published: August 2024
View article titled, Comment on “Dispersion-corrected r<sup>2</sup>SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]
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Journal Articles

Exchange–correlation entropy from the generalized thermal adiabatic connection

Brittany P. Harding, Zachary Mauri, Vera W. Xie, Aurora Pribram-Jones
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154108 (2024)
https://doi.org/10.1063/5.0196650
Published: April 2024
View article titled, Exchange–correlation entropy from the generalized thermal adiabatic connection
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Journal Articles

Exchange-only virial relation from the adiabatic connection

Andre Laestadius, Mihály A. Csirik, Markus Penz, Nicolas Tancogne-Dejean, Michael Ruggenthaler, Angel Rubio, Trygve Helgaker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084115 (2024)
https://doi.org/10.1063/5.0184934
Published: February 2024
View article titled, Exchange-only virial relation from the adiabatic connection
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Journal Articles

Transferability of atomic energies from alchemical decomposition

Editor’s Pick
Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054106 (2024)
https://doi.org/10.1063/5.0187298
Published: February 2024
View article titled, Transferability of atomic energies from alchemical decomposition
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Includes: Supplementary data
Journal Articles

Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels

Yannick Lemke, Christian Ochsenfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194104 (2023)
https://doi.org/10.1063/5.0173042
Published: November 2023
View article titled, Highly accurate <em>σ</em>- and <em>τ</em>-functionals for beyond-RPA methods with approximate exchange kernels
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Includes: Supplementary data
Journal Articles

Chemically accurate singlet-triplet gaps of organic chromophores and linear acenes by the random phase approximation and σ-functionals

Daniella Dhingra, Arjun Shori, Arno Förster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194105 (2023)
https://doi.org/10.1063/5.0177528
Published: November 2023
View article titled, Chemically accurate singlet-triplet gaps of organic chromophores and linear acenes by the random phase approximation and <em>σ</em>-functionals
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Includes: Supplementary data
Journal Articles

Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement

Andreas Savin, Jacek Karwowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134107 (2023)
https://doi.org/10.1063/5.0167851
Published: October 2023
View article titled, Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement
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Journal Articles

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

Sara Giarrusso, Aurora Pribram-Jones
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054102 (2022)
https://doi.org/10.1063/5.0097095
Published: August 2022
View article titled, Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study
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Journal Articles

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Brittany P. Harding, Zachary Mauri, Aurora Pribram-Jones
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134104 (2022)
https://doi.org/10.1063/5.0079695
Published: April 2022
View article titled, Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas
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Journal Articles

Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations

Benjamin G. Janesko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014111 (2022)
https://doi.org/10.1063/5.0076144
Published: January 2022
View article titled, Adiabatic projection: Bridging <em>ab initio</em>, density functional, semiempirical, and embedding approximations
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Journal Articles

Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals

Yonghao Gu, Xin Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044109 (2020)
https://doi.org/10.1063/5.0010743
Published: July 2020
View article titled, Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals
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Includes: Supplementary data
Journal Articles

Long-range-corrected multiconfiguration density functional with the on-top pair density

Michał Hapka, Ewa Pastorczak, Agnieszka Krzemińska, Katarzyna Pernal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 094102 (2020)
https://doi.org/10.1063/1.5138980
Published: March 2020
View article titled, Long-range-corrected multiconfiguration density functional with the on-top pair density
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Includes: Supplementary data
Journal Articles

Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory

Michael Seidl, Sara Giarrusso, Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 241101 (2018)
https://doi.org/10.1063/1.5078565
Published: December 2018
View article titled, Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
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Journal Articles

Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states

Katarzyna Pernal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 204101 (2018)
https://doi.org/10.1063/1.5048988
Published: November 2018
View article titled, Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states
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Journal Articles

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

Matthias Beuerle, Daniel Graf, Henry F. Schurkus, Christian Ochsenfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204104 (2018)
https://doi.org/10.1063/1.5025938
Published: May 2018
View article titled, Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism
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Journal Articles

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Editor’s Pick
Diptarka Hait, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 171102 (2018)
https://doi.org/10.1063/1.5031027
Published: May 2018
View article titled, Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
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Includes: Supplementary data
Journal Articles

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

Helen van Aggelen, Yang Yang, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 18A511 (2014)
https://doi.org/10.1063/1.4865816
Published: February 2014
View article titled, Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation
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Journal Articles

Benchmark tests and spin adaptation for the particle-particle random phase approximation

Yang Yang, Helen van Aggelen, Stephan N. Steinmann, Degao Peng, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 174110 (2013)
https://doi.org/10.1063/1.4828728
Published: November 2013
View article titled, Benchmark tests and spin adaptation for the particle-particle random phase approximation
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Includes: Supplementary data
Journal Articles

Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

Julien Toulouse, Kamal Sharkas, Eric Brémond, Carlo Adamo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 101102 (2011)
https://doi.org/10.1063/1.3640019
Published: September 2011
View article titled, Communication: Rationale for a new class of double-hybrid approximations in density-functional theory
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Journal Articles

Adiabatic connection for strictly correlated electrons

Zhen-Fei Liu, Kieron Burke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 131, 124124 (2009)
https://doi.org/10.1063/1.3239472
Published: September 2009
View article titled, Adiabatic connection for strictly correlated electrons
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